[AMBER] is iwrap=1 a key parameter?

From: Nancy <song_jianing_hi.126.com>
Date: Mon, 29 Mar 2010 20:49:24 +0800 (CST)

I am confused about the role of iwrap=1 played in MD simulation.
Recently, I've performed two kilnds of MD simultion on villin headpiece with explicite water TIP3P using AMBER FF03 force field.
One was without iwrap=1 and the system stopped at 4ns with error info: coordinates of the atoms are too large,
so MD exited.
For the other, with iwrap=1, the system now is at 8ns ,and the simulation structure is still similar to the XRD structure of villin headpiece.
Both the two MD share the same input files except the key word "iwrap"
I searched iwrap in the AMBER 10 user guide, it seemed iwrap=1 did't change the engery and forces during MD , so it could not be so important in MD, but what I obtained was opposite.
Can someone help me out of this trouble?
Thanks in advance for your reply.
Jianing Song
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Received on Mon Mar 29 2010 - 06:00:19 PDT
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